ethyl 5-amino-2-[(5-bromo-2-pyridinyl)sulfanyl]-3-chlorobenzoate

C14H12BrClN2O2S — CID 107198756

IUPACethyl 5-amino-2-[(5-bromo-2-pyridinyl)sulfanyl]-3-chlorobenzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1Sc1ccc(Br)cn1
InChIInChI=1S/C14H12BrClN2O2S/c1-2-20-14(19)10-5-9(17)6-11(16)13(10)21-12-4-3-8(15)7-18-12/h3-7H,2,17H2,1H3
InChIKeyCCJYSVLNLXWPHT-UHFFFAOYSA-N
MW387.69 g/mol
LogP4.41
Rot. Bonds4

About ethyl 5-amino-2-[(5-bromo-2-pyridinyl)sulfanyl]-3-chlorobenzoate

ethyl 5-amino-2-[(5-bromo-2-pyridinyl)sulfanyl]-3-chlorobenzoate (PubChem CID 107198756) has the molecular formula C14H12BrClN2O2S and a molecular weight of 387.69 g/mol. Its IUPAC name is ethyl 5-amino-2-[(5-bromo-2-pyridinyl)sulfanyl]-3-chlorobenzoate.

Molecular Properties

Compound Nameethyl 5-amino-2-[(5-bromo-2-pyridinyl)sulfanyl]-3-chlorobenzoate
PubChem CID107198756
Molecular FormulaC14H12BrClN2O2S
Molecular Weight387.69 g/mol
Exact Mass385.95
IUPAC Nameethyl 5-amino-2-[(5-bromo-2-pyridinyl)sulfanyl]-3-chlorobenzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1Sc1ccc(Br)cn1
InChIInChI=1S/C14H12BrClN2O2S/c1-2-20-14(19)10-5-9(17)6-11(16)13(10)21-12-4-3-8(15)7-18-12/h3-7H,2,17H2,1H3
InChIKeyCCJYSVLNLXWPHT-UHFFFAOYSA-N
XLogP4.41
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.69
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-amino-3-chloro-2-pyridin-4-ylsulfanylbenzoate
CID 107198798
ethyl 5-amino-3-chloro-2-(2-chlorophenyl)sulfanylbenzoate
CID 107198413
ethyl 5-amino-3-chloro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoate
CID 107198511
ethyl 5-amino-3-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoate
CID 107198820
ethyl 3-amino-2-[(5-chloro-2-pyridinyl)sulfanyl]benzoate
CID 115935992
methyl 5-amino-2-[(3-bromo-2-pyridinyl)sulfanyl]-3-chlorobenzoate
CID 107198752
ethyl 5-amino-2-(4-bromopyrazol-1-yl)-3-chlorobenzoate
CID 107197073
ethyl 5-amino-3-chloro-2-(3-methoxy-3-oxopropyl)sulfanylbenzoate
CID 107198552
ethyl 2,5-dibromopyridine-3-carboxylate
CID 46311328
ethyl 5-amino-2-(3-bromoanilino)-3-chlorobenzoate
CID 107193208
5-amino-3-chloro-2-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid
CID 107198631
5-amino-3-chloro-2-pyrimidin-4-ylsulfanylbenzoic acid
CID 107198741

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-[(5-bromo-2-pyridinyl)sulfanyl]-3-chlorobenzoate?
The IUPAC name of ethyl 5-amino-2-[(5-bromo-2-pyridinyl)sulfanyl]-3-chlorobenzoate (CID 107198756) is ethyl 5-amino-2-[(5-bromo-2-pyridinyl)sulfanyl]-3-chlorobenzoate.
What is the SMILES notation for ethyl 5-amino-2-[(5-bromo-2-pyridinyl)sulfanyl]-3-chlorobenzoate?
The canonical SMILES for ethyl 5-amino-2-[(5-bromo-2-pyridinyl)sulfanyl]-3-chlorobenzoate is CCOC(=O)c1cc(N)cc(Cl)c1Sc1ccc(Br)cn1.
What is the InChIKey of ethyl 5-amino-2-[(5-bromo-2-pyridinyl)sulfanyl]-3-chlorobenzoate?
The InChIKey is CCJYSVLNLXWPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN2O2S/c1-2-20-14(19)10-5-9(17)6-11(16)13(10)21-12-4-3-8(15)7-18-12/h3-7H,2,17H2,1H3.
What are the key properties of ethyl 5-amino-2-[(5-bromo-2-pyridinyl)sulfanyl]-3-chlorobenzoate?
ethyl 5-amino-2-[(5-bromo-2-pyridinyl)sulfanyl]-3-chlorobenzoate has a molecular weight of 387.69 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-[(5-bromo-2-pyridinyl)sulfanyl]-3-chlorobenzoate is sourced from PubChem (CID 107198756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).